1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone

C21H18F2N2O3 — CID 157165152

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone (PubChem CID 157165152) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone
• PubChem CID: 157165152
• Molecular Formula: C21H18F2N2O3
• Molecular Weight: 384.38 g/mol
• Exact Mass: 384.13
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone
• SMILES: CCc1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2[nH]1
• InChI: InChI=1S/C21H18F2N2O3/c1-2-14-7-12-8-15(24-11-16(12)25-14)10-19(26)20(5-6-20)13-3-4-17-18(9-13)28-21(22,23)27-17/h3-4,7-9,11,25H,2,5-6,10H2,1H3
• InChIKey: ITTZKQXDCNSHEH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.38
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone (CID 157165152) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone is CCc1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2[nH]1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone?

The InChIKey is ITTZKQXDCNSHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-2-14-7-12-8-15(24-11-16(12)25-14)10-19(26)20(5-6-20)13-3-4-17-18(9-13)28-21(22,23)27-17/h3-4,7-9,11,25H,2,5-6,10H2,1H3.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone has a molecular weight of 384.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 157165152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).